N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methyl-3-(morpholin-4-yl)propanamide

• ChemBase编号: 494539
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(CN1CCOCC1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(C(CN1CCOCC1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O2/c1-16(15-28-9-11-30-12-10-28)24(29)26-14-18-3-8-22-21(13-18)17(2)23(27-22)19-4-6-20(25)7-5-19/h3-8,13,16,27H,9-12,14-15H2,1-2H3,(H,26,29)
• InChIKey: OOSNBQHZAURYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methyl-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methyl-3-(morpholin-4-yl)propanamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methyl-3-morpholin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.53669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6424371
• LogD (pH = 7.4): 3.3034465
• Log P: 3.6929698
• 摩尔折射率: 117.1104 cm^3
• 极化性: 47.16522 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.81
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6